ethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate

C27H27NO6 — CID 91242404

IUPACethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(OC)cc4cccc(OC(C)CC)c4c3C2=O)cc1
InChIInChI=1S/C27H27NO6/c1-5-16(3)34-20-9-7-8-18-15-21(32-4)24-25(23(18)20)27(31)28(26(24)30)19-12-10-17(11-13-19)14-22(29)33-6-2/h7-13,15-16H,5-6,14H2,1-4H3
InChIKeyNGUUOSZTPBGRTI-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.93
Rot. Bonds8

About ethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate

ethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate (PubChem CID 91242404) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is ethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate
PubChem CID91242404
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Nameethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(OC)cc4cccc(OC(C)CC)c4c3C2=O)cc1
InChIInChI=1S/C27H27NO6/c1-5-16(3)34-20-9-7-8-18-15-21(32-4)24-25(23(18)20)27(31)28(26(24)30)19-12-10-17(11-13-19)14-22(29)33-6-2/h7-13,15-16H,5-6,14H2,1-4H3
InChIKeyNGUUOSZTPBGRTI-UHFFFAOYSA-N
XLogP4.93
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate with MolForge

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Related Compounds

3-(2-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropylamino)-2-oxoethyl)-4-methoxybenzoic acid
CID 53325764
[4-(4,9-diethoxy-1-oxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 9931112
2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
CID 10113722
2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 10181299
2-(4-(4,9-Diethoxy-1,3-dioxo-1H-benzo[f]isoindol-2(3H)-yl)phenyl)acetic acid
CID 10223809
2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 10276417
4,5,14,15-Tetramethoxy-10-methyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16),12,14-heptaen-11-one
CID 14526434
(4-(4,9-bis(ethyloxy)-1-oxo-1,3-dihydro-2H-benzo(f)isoindol-2-yl)-2-fluorophenyl)acetic acid
CID 16678098
{4-[4,9-Bis(ethyloxy)-6-fluoro-1,3-dioxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl]phenyl}acetic acid
CID 17747304
2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methoxyphenyl]acetic acid
CID 21079282
2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-3-methylphenyl]acetic acid
CID 21079283
2-[4-(4,9-Dimethoxy-1,3-dioxobenzo[f]isoindol-2-yl)phenyl]acetic acid
CID 21079296

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate (CID 91242404) is ethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)c3c(OC)cc4cccc(OC(C)CC)c4c3C2=O)cc1.
What is the InChIKey of ethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate?
The InChIKey is NGUUOSZTPBGRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-5-16(3)34-20-9-7-8-18-15-21(32-4)24-25(23(18)20)27(31)28(26(24)30)19-12-10-17(11-13-19)14-22(29)33-6-2/h7-13,15-16H,5-6,14H2,1-4H3.
What are the key properties of ethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate?
ethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate has a molecular weight of 461.51 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(9-butan-2-yloxy-4-methoxy-1,3-dioxobenzo[e]isoindol-2-yl)phenyl]acetate is sourced from PubChem (CID 91242404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).